1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(1H-indol-3-yl)propan-1-one

• ChemBase ID: 221769
• Molecular Formular: C22H20ClN3O
• Molecular Mass: 377.8667
• Monoisotopic Mass: 377.12948996
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)C(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H20ClN3O/c23-15-6-7-20-17(11-15)18-13-26(10-9-21(18)25-20)22(27)8-5-14-12-24-19-4-2-1-3-16(14)19/h1-4,6-7,11-12,24-25H,5,8-10,13H2
• InChIKey: NZHYBLIXVSSGPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(1H-indol-3-yl)propan-1-one
• IUPAC Traditional name: 1-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(1H-indol-3-yl)propan-1-one

Database IDs

• PubChem SID: 164277679
• PubChem CID: 29148194

CALCULATED PROPERTIES

• Acid pKa: 15.330669
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.953202
• LogD (pH = 7.4): 3.9532022
• Log P: 3.9532022
• Molar Refractivity: 108.4701 cm^3
• Polarizability: 43.755356 Å^3
• Polar Surface Area: 51.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds